BLYP functional and smoothing

Yifei Shi syf.ta... at gmail.com
Wed May 17 22:54:40 CEST 2017


Dear cp2k users,

I'm trying to run a MD simulation with NPT_I ensemble of liquid water with 
BLYP XC functional and dispersion. Without XC functional smoothing there's 
a small energy drift, but the density is very close to well established 
values(~1.04). But when I added smoothing, although the conserved quantity 
is constant, the density then changed to a substantially value(~1.2). The 
only difference between the 2 runs is the second one has the smoothing 
section:
       &XC_GRID
         XC_SMOOTH_RHO  NN10
         XC_DERIV  SPLINE2_SMOOTH
       &END XC_GRID

I'm wondering if the smoothing I used was inappropriate. I also attached 
the input file with smoothing. Thanks very much for any suggestions!

Best,
Yifei
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